Molecular dynamics simulations of fine structure in oxygen K-edge x-ray emission spectra of liquid water and ice
2009 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 79, 144204- p.Article in journal (Refereed) Published
X-rayemission (XE) spectroscopy has recently been taken as evidence forspecific molecular structures in hydrogen bonded liquids. Experimentally derived andcontradicting interpretations of the fine structure in the XE spectraof liquid water have been proposed in the literature. Hereit is shown that all features of the XE spectraof liquid water can be explained based on ab initiomolecular dynamics simulations by including core-hole excited-state dynamics. Future experimentsare proposed which could discriminate between existing interpretations without relyingon theory.
Place, publisher, year, edition, pages
2009. Vol. 79, 144204- p.
Atom and Molecular Physics and Optics
Research subject Physical Chemistry
IdentifiersURN: urn:nbn:se:su:diva-32127DOI: 10.1103/PhysRevB.79.144204ISI: 000265943200053OAI: oai:DiVA.org:su-32127DiVA: diva2:279503